REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kqg_1_D DATA FIRST_RESID 166 DATA SEQUENCE ALNTKIRALQ GSLENMSKLL KRQNDILQVV SQGWKYFKGN FYYFSLIPKT DATA SEQUENCE WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT AGGLIYWIGL TKAXXXGDWS DATA SEQUENCE WVDDTPFNKV QSARFWIPGE PNNAGNNEHc GNIKAPSLQA WNDAPcDKTF DATA SEQUENCE LFIcKRPYVP S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 166 A HA 0.000 nan 4.320 nan 0.000 0.244 166 A C 0.000 177.583 177.584 -0.001 0.000 1.274 166 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 166 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 167 L N -0.357 120.865 121.223 -0.001 0.000 2.551 167 L HA -0.058 4.282 4.340 -0.000 0.000 0.228 167 L C 1.913 178.782 176.870 -0.001 0.000 1.153 167 L CA 1.093 55.933 54.840 -0.001 0.000 0.851 167 L CB -0.225 41.834 42.059 -0.001 0.000 0.959 167 L HN 0.783 nan 8.230 nan 0.000 0.451 168 N N -0.665 118.034 118.700 -0.001 0.000 2.184 168 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 168 N C 1.743 177.252 175.510 -0.001 0.000 1.011 168 N CA 2.078 55.127 53.050 -0.001 0.000 0.867 168 N CB 0.080 38.566 38.487 -0.001 0.000 0.993 168 N HN 0.466 nan 8.380 nan 0.000 0.433 169 T N -1.638 112.915 114.554 -0.001 0.000 2.759 169 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 169 T C 1.748 176.447 174.700 -0.001 0.000 1.042 169 T CA 1.133 63.232 62.100 -0.001 0.000 1.140 169 T CB -0.187 68.680 68.868 -0.001 0.000 0.864 169 T HN 0.184 nan 8.240 nan 0.000 0.455 170 K N 0.601 121.000 120.400 -0.001 0.000 2.044 170 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 170 K C 2.430 179.030 176.600 -0.001 0.000 1.049 170 K CA 0.946 57.232 56.287 -0.001 0.000 0.945 170 K CB -0.279 32.220 32.500 -0.001 0.000 0.724 170 K HN 0.496 nan 8.250 nan 0.000 0.440 171 I N 0.555 121.125 120.570 -0.001 0.000 2.226 171 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 171 I C 2.407 178.523 176.117 -0.002 0.000 1.100 171 I CA 1.325 62.625 61.300 -0.001 0.000 1.374 171 I CB -0.226 37.773 38.000 -0.001 0.000 1.057 171 I HN 0.173 nan 8.210 nan 0.000 0.413 172 R N 1.384 121.883 120.500 -0.002 0.000 2.091 172 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 172 R C 2.234 178.533 176.300 -0.002 0.000 1.136 172 R CA 1.774 57.873 56.100 -0.002 0.000 0.959 172 R CB -0.470 29.829 30.300 -0.002 0.000 0.856 172 R HN 0.539 nan 8.270 nan 0.000 0.437 173 A N 1.054 123.873 122.820 -0.002 0.000 1.898 173 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 173 A C 2.043 179.626 177.584 -0.002 0.000 1.181 173 A CA 0.962 52.998 52.037 -0.002 0.000 0.620 173 A CB -0.388 18.611 19.000 -0.002 0.000 0.819 173 A HN 0.279 nan 8.150 nan 0.000 0.442 174 L N -0.171 121.051 121.223 -0.002 0.000 2.017 174 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 174 L C 2.640 179.508 176.870 -0.002 0.000 1.073 174 L CA 2.274 57.113 54.840 -0.002 0.000 0.745 174 L CB -1.307 40.751 42.059 -0.002 0.000 0.894 174 L HN 0.643 nan 8.230 nan 0.000 0.432 175 Q N -0.733 119.066 119.800 -0.002 0.000 2.096 175 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 175 Q C 2.048 178.047 176.000 -0.002 0.000 0.993 175 Q CA 2.139 57.941 55.803 -0.002 0.000 0.862 175 Q CB -0.372 28.365 28.738 -0.002 0.000 0.915 175 Q HN 0.546 nan 8.270 nan 0.000 0.416 176 G N -0.064 108.735 108.800 -0.002 0.000 2.414 176 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 176 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 176 G C 1.484 176.383 174.900 -0.002 0.000 1.188 176 G CA 1.038 46.137 45.100 -0.002 0.000 0.783 176 G HN 0.548 nan 8.290 nan 0.000 0.537 177 S N 0.209 115.908 115.700 -0.002 0.000 2.507 177 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 177 S C 2.145 176.743 174.600 -0.002 0.000 0.988 177 S CA 1.091 59.290 58.200 -0.002 0.000 0.944 177 S CB -0.083 63.116 63.200 -0.002 0.000 0.762 177 S HN 0.201 nan 8.310 nan 0.000 0.526 178 L N 1.930 123.152 121.223 -0.002 0.000 2.131 178 L HA 0.202 4.542 4.340 -0.000 0.000 0.206 178 L C 2.454 179.323 176.870 -0.002 0.000 1.087 178 L CA 1.847 56.686 54.840 -0.002 0.000 0.767 178 L CB -0.762 41.296 42.059 -0.002 0.000 0.917 178 L HN 0.430 nan 8.230 nan 0.000 0.441 179 E N -0.675 119.524 120.200 -0.002 0.000 2.110 179 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 179 E C 1.583 178.182 176.600 -0.002 0.000 0.988 179 E CA 1.336 57.735 56.400 -0.002 0.000 0.804 179 E CB 0.000 29.698 29.700 -0.003 0.000 0.745 179 E HN 0.560 nan 8.360 nan 0.000 0.458 180 N N 0.096 118.795 118.700 -0.002 0.000 2.270 180 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 180 N C 1.781 177.291 175.510 -0.001 0.000 1.016 180 N CA 0.899 53.948 53.050 -0.001 0.000 0.870 180 N CB -0.137 38.349 38.487 -0.002 0.000 0.979 180 N HN 0.287 nan 8.380 nan 0.000 0.431 181 M N 0.558 120.157 119.600 -0.001 0.000 2.149 181 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 181 M C 1.879 178.178 176.300 -0.001 0.000 1.064 181 M CA 1.015 56.314 55.300 -0.002 0.000 1.102 181 M CB -0.726 31.872 32.600 -0.002 0.000 1.369 181 M HN 0.016 nan 8.290 nan 0.000 0.408 182 S N 0.358 116.057 115.700 -0.001 0.000 2.383 182 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 182 S C 1.847 176.449 174.600 0.003 0.000 1.026 182 S CA 0.843 59.044 58.200 0.000 0.000 0.981 182 S CB -0.053 63.147 63.200 -0.000 0.000 0.818 182 S HN 0.374 nan 8.310 nan 0.000 0.472 183 K N 1.599 122.001 120.400 0.004 0.000 2.009 183 K HA -0.050 4.270 4.320 -0.000 0.000 0.210 183 K C 2.021 178.628 176.600 0.012 0.000 1.049 183 K CA 1.102 57.394 56.287 0.008 0.000 0.929 183 K CB -0.897 31.606 32.500 0.005 0.000 0.714 183 K HN 0.372 nan 8.250 nan 0.000 0.440 184 L N 0.630 121.857 121.223 0.006 0.000 2.141 184 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 184 L C 2.530 179.398 176.870 -0.003 0.000 1.094 184 L CA 0.275 55.117 54.840 0.003 0.000 0.763 184 L CB -0.401 41.657 42.059 -0.002 0.000 0.908 184 L HN 0.041 nan 8.230 nan 0.000 0.437 185 L N 0.332 121.554 121.223 -0.002 0.000 2.044 185 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 185 L C 2.655 179.523 176.870 -0.004 0.000 1.075 185 L CA 1.720 56.556 54.840 -0.006 0.000 0.747 185 L CB -0.549 41.507 42.059 -0.005 0.000 0.903 185 L HN 0.150 nan 8.230 nan 0.000 0.435 186 K N -0.343 120.061 120.400 0.007 0.000 2.044 186 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 186 K C 2.423 179.044 176.600 0.035 0.000 1.049 186 K CA 2.072 58.371 56.287 0.020 0.000 0.927 186 K CB -0.304 32.211 32.500 0.026 0.000 0.713 186 K HN 0.282 nan 8.250 nan 0.000 0.443 187 R N 0.657 121.184 120.500 0.045 0.000 2.096 187 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 187 R C 2.467 178.729 176.300 -0.064 0.000 1.127 187 R CA 1.822 57.962 56.100 0.066 0.000 0.968 187 R CB -0.153 30.197 30.300 0.084 0.000 0.861 187 R HN 0.397 nan 8.270 nan 0.000 0.440 188 Q N -0.011 119.752 119.800 -0.061 0.000 2.119 188 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 188 Q C 1.633 177.578 176.000 -0.092 0.000 0.972 188 Q CA 1.816 57.561 55.803 -0.096 0.000 0.847 188 Q CB -0.031 28.673 28.738 -0.057 0.000 0.903 188 Q HN 0.315 nan 8.270 nan 0.000 0.433 189 N N 0.434 119.101 118.700 -0.054 0.000 2.188 189 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 189 N C 1.089 176.566 175.510 -0.055 0.000 1.018 189 N CA 1.573 54.596 53.050 -0.045 0.000 0.858 189 N CB -0.049 38.425 38.487 -0.023 0.000 0.989 189 N HN 0.194 nan 8.380 nan 0.000 0.426 190 D N 0.170 120.544 120.400 -0.044 0.000 2.106 190 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 190 D C 1.882 178.113 176.300 -0.116 0.000 0.997 190 D CA 1.134 55.120 54.000 -0.024 0.000 0.834 190 D CB -0.263 40.605 40.800 0.112 0.000 0.956 190 D HN 0.405 nan 8.370 nan 0.000 0.448 191 I N 0.036 120.459 120.570 -0.246 0.000 2.353 191 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 191 I C 2.273 178.319 176.117 -0.119 0.000 1.119 191 I CA 0.290 61.447 61.300 -0.237 0.000 1.417 191 I CB -0.066 37.602 38.000 -0.553 0.000 1.078 191 I HN -0.002 nan 8.210 nan 0.000 0.421 192 L N 0.516 121.674 121.223 -0.107 0.000 2.046 192 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 192 L C 2.514 179.350 176.870 -0.056 0.000 1.077 192 L CA 1.867 56.673 54.840 -0.057 0.000 0.747 192 L CB -0.725 41.307 42.059 -0.046 0.000 0.896 192 L HN 0.197 nan 8.230 nan 0.000 0.432 193 Q N -0.780 118.972 119.800 -0.079 0.000 2.170 193 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 193 Q C 2.317 178.237 176.000 -0.133 0.000 0.976 193 Q CA 1.703 57.454 55.803 -0.087 0.000 0.858 193 Q CB -0.495 28.192 28.738 -0.085 0.000 0.907 193 Q HN 0.492 nan 8.270 nan 0.000 0.433 194 V N -0.154 119.624 119.914 -0.226 0.000 2.446 194 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 194 V C 2.345 178.381 176.094 -0.096 0.000 1.039 194 V CA 0.917 62.997 62.300 -0.367 0.000 1.045 194 V CB -0.290 30.943 31.823 -0.982 0.000 0.681 194 V HN 0.059 nan 8.190 nan 0.000 0.459 195 V N -0.149 119.765 119.914 0.001 0.000 2.720 195 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 195 V C 2.329 178.485 176.094 0.104 0.000 1.082 195 V CA 1.979 64.357 62.300 0.130 0.000 1.101 195 V CB -0.536 31.368 31.823 0.136 0.000 0.693 195 V HN 0.525 nan 8.190 nan 0.000 0.479 196 S N -0.685 115.044 115.700 0.048 0.000 2.561 196 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 196 S C 1.478 176.121 174.600 0.072 0.000 0.977 196 S CA 0.616 58.844 58.200 0.047 0.000 0.926 196 S CB -0.141 63.068 63.200 0.014 0.000 0.769 196 S HN 0.691 nan 8.310 nan 0.000 0.533 197 Q N -0.351 119.514 119.800 0.107 0.000 2.157 197 Q HA 0.350 4.690 4.340 -0.000 0.000 0.229 197 Q C 0.967 177.162 176.000 0.325 0.000 0.827 197 Q CA 0.083 55.983 55.803 0.161 0.000 1.055 197 Q CB 1.005 29.796 28.738 0.089 0.000 1.157 197 Q HN 0.473 nan 8.270 nan 0.000 0.482 198 G N -0.069 108.907 108.800 0.294 0.000 2.175 198 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 198 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 198 G C -0.468 174.643 174.900 0.352 0.000 0.982 198 G CA -0.429 44.846 45.100 0.292 0.000 0.641 198 G HN 0.235 nan 8.290 nan 0.000 0.527 199 W N 0.656 122.081 121.300 0.208 0.000 2.415 199 W HA 0.772 5.432 4.660 0.000 0.000 0.355 199 W C 0.726 177.416 176.519 0.286 0.000 1.161 199 W CA -0.675 56.844 57.345 0.290 0.000 1.315 199 W CB 0.826 30.405 29.460 0.199 0.000 1.261 199 W HN 0.026 nan 8.180 nan 0.000 0.636 200 K N 0.521 121.304 120.400 0.638 0.000 2.211 200 K HA 0.540 4.860 4.320 -0.000 0.000 0.237 200 K C -1.674 175.418 176.600 0.821 0.000 1.002 200 K CA -1.026 55.618 56.287 0.595 0.000 0.885 200 K CB 1.769 34.561 32.500 0.486 0.000 1.136 200 K HN 0.395 nan 8.250 nan 0.000 0.448 201 Y N 0.902 121.509 120.300 0.513 0.000 2.457 201 Y HA 0.561 5.111 4.550 -0.000 0.000 0.343 201 Y C -2.004 174.011 175.900 0.190 0.000 0.994 201 Y CA -1.211 57.128 58.100 0.398 0.000 1.031 201 Y CB 1.236 39.866 38.460 0.284 0.000 1.246 201 Y HN 0.540 nan 8.280 nan 0.000 0.449 202 F N 6.110 125.446 119.950 -1.025 0.000 2.623 202 F HA 0.370 4.897 4.527 0.000 0.000 0.323 202 F C -0.587 174.652 175.800 -0.935 0.000 1.158 202 F CA -1.184 56.172 58.000 -1.074 0.000 1.030 202 F CB 1.336 39.380 39.000 -1.594 0.000 1.280 202 F HN 0.630 nan 8.300 nan 0.000 0.474 203 K N 4.875 124.445 120.400 -1.384 0.000 3.490 203 K HA -0.185 4.135 4.320 -0.000 0.000 0.273 203 K C 0.840 177.141 176.600 -0.498 0.000 0.916 203 K CA 1.118 56.862 56.287 -0.905 0.000 0.718 203 K CB -1.443 30.438 32.500 -1.032 0.000 1.477 203 K HN 1.514 nan 8.250 nan 0.000 0.452 204 G N -0.414 108.151 108.800 -0.393 0.000 2.162 204 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 204 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 204 G C -0.226 174.601 174.900 -0.122 0.000 0.976 204 G CA 0.332 45.404 45.100 -0.047 0.000 0.655 204 G HN 0.493 nan 8.290 nan 0.000 0.533 205 N N -0.712 117.786 118.700 -0.336 0.000 2.229 205 N HA 0.657 5.397 4.740 -0.000 0.000 0.298 205 N C -1.137 174.200 175.510 -0.289 0.000 1.114 205 N CA -0.475 52.390 53.050 -0.308 0.000 0.776 205 N CB 1.342 39.644 38.487 -0.309 0.000 1.501 205 N HN -0.044 nan 8.380 nan 0.000 0.474 206 F N 1.307 121.289 119.950 0.052 0.000 2.399 206 F HA 0.464 4.991 4.527 -0.000 0.000 0.334 206 F C -0.160 175.760 175.800 0.200 0.000 1.097 206 F CA -0.282 57.892 58.000 0.290 0.000 1.076 206 F CB 0.641 39.823 39.000 0.304 0.000 1.162 206 F HN 0.297 nan 8.300 nan 0.000 0.495 207 Y N 1.294 122.099 120.300 0.842 0.000 2.477 207 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 207 Y C -1.222 174.913 175.900 0.393 0.000 0.981 207 Y CA -1.208 57.243 58.100 0.586 0.000 1.033 207 Y CB 1.778 40.579 38.460 0.567 0.000 1.245 207 Y HN 0.481 nan 8.280 nan 0.000 0.455 208 Y N 3.499 123.698 120.300 -0.169 0.000 2.334 208 Y HA 0.548 5.098 4.550 0.000 0.000 0.336 208 Y C -1.650 174.046 175.900 -0.340 0.000 0.960 208 Y CA -1.762 55.947 58.100 -0.651 0.000 1.164 208 Y CB 0.536 38.081 38.460 -1.525 0.000 1.155 208 Y HN 0.529 nan 8.280 nan 0.000 0.478 209 F N 5.143 124.607 119.950 -0.810 0.000 2.371 209 F HA 0.281 4.808 4.527 -0.000 0.000 0.363 209 F C 0.769 176.007 175.800 -0.936 0.000 1.122 209 F CA -0.772 56.799 58.000 -0.715 0.000 1.129 209 F CB 1.002 39.638 39.000 -0.608 0.000 1.173 209 F HN 0.555 nan 8.300 nan 0.000 0.489 210 S N 4.048 119.291 115.700 -0.762 0.000 2.579 210 S HA 0.236 4.706 4.470 -0.000 0.000 0.275 210 S C 0.652 174.978 174.600 -0.457 0.000 1.345 210 S CA -0.606 57.035 58.200 -0.932 0.000 1.031 210 S CB 0.868 63.021 63.200 -1.746 0.000 0.892 210 S HN 0.721 nan 8.310 nan 0.000 0.529 211 L N 1.465 122.494 121.223 -0.324 0.000 2.556 211 L HA 0.492 4.832 4.340 -0.000 0.000 0.226 211 L C 0.713 177.511 176.870 -0.121 0.000 1.089 211 L CA 0.183 54.927 54.840 -0.161 0.000 0.864 211 L CB -0.062 41.951 42.059 -0.076 0.000 1.067 211 L HN 0.635 nan 8.230 nan 0.000 0.477 212 I N 0.741 121.230 120.570 -0.134 0.000 2.530 212 I HA 0.402 4.572 4.170 -0.000 0.000 0.297 212 I C -2.523 173.604 176.117 0.016 0.000 1.011 212 I CA -2.275 59.001 61.300 -0.040 0.000 1.107 212 I CB 2.987 40.997 38.000 0.016 0.000 1.285 212 I HN -0.238 nan 8.210 nan 0.000 0.436 213 P HA 0.412 nan 4.420 nan 0.000 0.284 213 P C -1.722 175.706 177.300 0.214 0.000 1.253 213 P CA -0.497 62.683 63.100 0.132 0.000 0.800 213 P CB 0.895 32.609 31.700 0.023 0.000 0.961 214 K N -0.024 120.582 120.400 0.342 0.000 2.509 214 K HA 0.472 4.792 4.320 -0.000 0.000 0.266 214 K C -0.094 176.731 176.600 0.375 0.000 0.987 214 K CA -0.783 55.657 56.287 0.254 0.000 0.868 214 K CB 1.643 34.203 32.500 0.101 0.000 1.421 214 K HN 0.442 nan 8.250 nan 0.000 0.444 215 T N -2.233 112.482 114.554 0.269 0.000 2.795 215 T HA -0.042 4.308 4.350 -0.000 0.000 0.314 215 T C 0.945 175.700 174.700 0.091 0.000 1.069 215 T CA -0.193 62.103 62.100 0.327 0.000 1.071 215 T CB 0.437 69.463 68.868 0.262 0.000 0.988 215 T HN 0.798 nan 8.240 nan 0.000 0.543 216 W N 0.669 121.674 121.300 -0.492 0.000 2.358 216 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 216 W C 1.739 177.885 176.519 -0.622 0.000 1.208 216 W CA 0.969 57.624 57.345 -1.150 0.000 1.274 216 W CB -0.507 27.977 29.460 -1.627 0.000 1.138 216 W HN 0.833 nan 8.180 nan 0.000 0.515 217 Y N -0.042 120.300 120.300 0.070 0.000 2.163 217 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 217 Y C 2.805 178.624 175.900 -0.135 0.000 1.136 217 Y CA 1.950 60.073 58.100 0.039 0.000 1.147 217 Y CB -1.228 37.298 38.460 0.110 0.000 0.987 217 Y HN -0.206 nan 8.280 nan 0.000 0.509 218 S N -0.117 115.611 115.700 0.046 0.000 2.402 218 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 218 S C 2.310 176.780 174.600 -0.217 0.000 1.021 218 S CA 0.878 59.059 58.200 -0.030 0.000 0.974 218 S CB -0.628 62.586 63.200 0.023 0.000 0.800 218 S HN 0.511 nan 8.310 nan 0.000 0.484 219 A N 1.757 124.310 122.820 -0.445 0.000 1.877 219 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 219 A C 2.066 179.237 177.584 -0.689 0.000 1.186 219 A CA 1.892 53.362 52.037 -0.945 0.000 0.620 219 A CB -0.712 17.701 19.000 -0.977 0.000 0.822 219 A HN 0.449 nan 8.150 nan 0.000 0.443 220 E N 0.274 120.077 120.200 -0.660 0.000 2.085 220 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 220 E C 2.078 178.554 176.600 -0.208 0.000 0.994 220 E CA 2.023 58.137 56.400 -0.476 0.000 0.801 220 E CB -0.437 28.890 29.700 -0.621 0.000 0.743 220 E HN 0.712 nan 8.360 nan 0.000 0.453 221 Q N -1.034 118.677 119.800 -0.147 0.000 2.135 221 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 221 Q C 2.074 178.055 176.000 -0.032 0.000 0.981 221 Q CA 1.553 57.323 55.803 -0.056 0.000 0.856 221 Q CB -0.331 28.400 28.738 -0.012 0.000 0.902 221 Q HN 0.401 nan 8.270 nan 0.000 0.425 222 F N 0.507 120.347 119.950 -0.183 0.000 2.075 222 F HA -0.278 4.249 4.527 0.000 0.000 0.297 222 F C 2.240 178.011 175.800 -0.047 0.000 1.113 222 F CA 1.310 59.249 58.000 -0.101 0.000 1.218 222 F CB -0.374 38.558 39.000 -0.113 0.000 0.984 222 F HN 0.073 nan 8.300 nan 0.000 0.472 223 c N -0.168 118.524 118.600 0.153 0.000 2.398 223 c HA -0.197 4.373 4.570 -0.000 0.000 0.276 223 c C 2.822 176.861 174.090 -0.085 0.000 1.222 223 c CA 1.197 57.589 56.329 0.105 0.000 1.746 223 c CB -1.316 41.255 42.510 0.102 0.000 2.039 223 c HN 0.441 nan 8.230 nan 0.000 0.470 224 V N 1.707 121.537 119.914 -0.140 0.000 2.490 224 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 224 V C 2.623 178.619 176.094 -0.164 0.000 1.061 224 V CA 2.388 64.576 62.300 -0.187 0.000 1.064 224 V CB -0.839 30.904 31.823 -0.134 0.000 0.670 224 V HN 0.792 nan 8.190 nan 0.000 0.461 225 S N 0.364 115.950 115.700 -0.189 0.000 2.447 225 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 225 S C 1.569 176.028 174.600 -0.235 0.000 1.006 225 S CA 0.723 58.796 58.200 -0.211 0.000 0.957 225 S CB -0.186 62.858 63.200 -0.259 0.000 0.773 225 S HN 0.531 nan 8.310 nan 0.000 0.507 226 R N 1.518 121.871 120.500 -0.245 0.000 2.694 226 R HA 0.291 4.631 4.340 -0.000 0.000 0.334 226 R C 0.056 176.302 176.300 -0.091 0.000 1.143 226 R CA 0.178 56.183 56.100 -0.158 0.000 1.073 226 R CB -1.378 28.875 30.300 -0.077 0.000 1.366 226 R HN 0.552 nan 8.270 nan 0.000 0.577 227 N N 1.021 119.650 118.700 -0.118 0.000 2.738 227 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 227 N C -1.079 174.379 175.510 -0.087 0.000 1.047 227 N CA 0.954 53.939 53.050 -0.109 0.000 0.707 227 N CB -0.751 37.676 38.487 -0.101 0.000 0.937 227 N HN 0.527 nan 8.380 nan 0.000 0.545 228 S N -1.708 113.910 115.700 -0.136 0.000 2.757 228 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 228 S C -1.178 173.223 174.600 -0.331 0.000 1.196 228 S CA -1.042 57.104 58.200 -0.090 0.000 0.856 228 S CB 2.052 65.365 63.200 0.189 0.000 1.212 228 S HN 0.235 nan 8.310 nan 0.000 0.516 229 H N -0.592 118.542 119.070 0.107 0.000 2.928 229 H HA 0.483 5.039 4.556 -0.000 0.000 0.371 229 H C -0.818 174.559 175.328 0.081 0.000 1.186 229 H CA -0.702 55.388 56.048 0.069 0.000 1.134 229 H CB 1.373 31.176 29.762 0.070 0.000 1.824 229 H HN 0.541 nan 8.280 nan 0.000 0.554 230 L N 1.474 122.785 121.223 0.146 0.000 2.559 230 L HA -0.059 4.281 4.340 -0.000 0.000 0.282 230 L C 1.277 178.262 176.870 0.191 0.000 1.232 230 L CA 0.661 55.566 54.840 0.109 0.000 0.885 230 L CB 0.236 42.245 42.059 -0.084 0.000 1.131 230 L HN 0.527 nan 8.230 nan 0.000 0.498 231 T N 2.481 117.142 114.554 0.178 0.000 2.940 231 T HA 0.155 4.505 4.350 -0.000 0.000 0.309 231 T C 0.393 175.126 174.700 0.054 0.000 1.056 231 T CA -0.545 61.642 62.100 0.145 0.000 1.137 231 T CB 0.379 69.369 68.868 0.204 0.000 0.976 231 T HN 0.761 nan 8.240 nan 0.000 0.547 232 S N 2.850 118.440 115.700 -0.183 0.000 2.713 232 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 232 S C -0.638 173.539 174.600 -0.705 0.000 1.161 232 S CA -0.874 56.783 58.200 -0.905 0.000 0.999 232 S CB 1.450 64.037 63.200 -1.022 0.000 1.039 232 S HN 0.542 nan 8.310 nan 0.000 0.548 233 V N 1.554 120.867 119.914 -1.001 0.000 2.409 233 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 233 V C 0.668 176.690 176.094 -0.120 0.000 1.017 233 V CA -0.184 61.968 62.300 -0.246 0.000 0.841 233 V CB 1.026 32.945 31.823 0.161 0.000 1.003 233 V HN 1.185 nan 8.190 nan 0.000 0.426 234 T N -0.853 113.663 114.554 -0.064 0.000 3.084 234 T HA 0.353 4.703 4.350 -0.000 0.000 0.270 234 T C 0.353 175.107 174.700 0.090 0.000 1.008 234 T CA 0.353 62.461 62.100 0.013 0.000 0.900 234 T CB 0.198 69.043 68.868 -0.038 0.000 1.084 234 T HN 0.862 nan 8.240 nan 0.000 0.538 235 S N -0.671 115.083 115.700 0.091 0.000 2.567 235 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 235 S C 0.245 174.901 174.600 0.093 0.000 1.152 235 S CA -0.893 57.387 58.200 0.133 0.000 0.835 235 S CB 1.403 64.665 63.200 0.102 0.000 1.115 235 S HN 0.033 nan 8.310 nan 0.000 0.459 236 E N 1.271 121.591 120.200 0.200 0.000 2.085 236 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 236 E C 2.131 178.761 176.600 0.050 0.000 0.994 236 E CA 1.769 58.268 56.400 0.165 0.000 0.801 236 E CB -0.223 29.613 29.700 0.226 0.000 0.743 236 E HN 0.788 nan 8.360 nan 0.000 0.453 237 S N 0.777 116.534 115.700 0.094 0.000 2.382 237 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 237 S C 2.020 176.668 174.600 0.080 0.000 1.027 237 S CA 1.404 59.680 58.200 0.128 0.000 0.991 237 S CB -0.148 63.185 63.200 0.222 0.000 0.823 237 S HN 0.279 nan 8.310 nan 0.000 0.469 238 E N 0.952 121.214 120.200 0.102 0.000 2.047 238 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 238 E C 2.324 178.863 176.600 -0.102 0.000 0.987 238 E CA 1.302 57.728 56.400 0.043 0.000 0.799 238 E CB -0.309 29.458 29.700 0.111 0.000 0.752 238 E HN 0.625 nan 8.360 nan 0.000 0.449 239 Q N 1.177 120.868 119.800 -0.181 0.000 2.112 239 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 239 Q C 1.916 177.832 176.000 -0.140 0.000 0.987 239 Q CA 2.291 57.942 55.803 -0.253 0.000 0.858 239 Q CB -0.197 28.113 28.738 -0.713 0.000 0.905 239 Q HN 0.400 nan 8.270 nan 0.000 0.420 240 E N -1.105 119.002 120.200 -0.155 0.000 2.047 240 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 240 E C 1.801 178.024 176.600 -0.627 0.000 0.987 240 E CA 1.139 57.349 56.400 -0.316 0.000 0.799 240 E CB -0.379 29.230 29.700 -0.152 0.000 0.752 240 E HN 0.515 nan 8.360 nan 0.000 0.449 241 F N 1.514 121.055 119.950 -0.681 0.000 2.161 241 F HA -0.188 4.339 4.527 0.000 0.000 0.300 241 F C 1.830 177.245 175.800 -0.642 0.000 1.089 241 F CA 1.349 58.835 58.000 -0.857 0.000 1.282 241 F CB -0.203 37.839 39.000 -1.596 0.000 1.010 241 F HN 0.002 nan 8.300 nan 0.000 0.485 242 L N -0.442 120.391 121.223 -0.651 0.000 2.027 242 L HA -0.211 4.128 4.340 -0.000 0.000 0.206 242 L C 2.669 179.333 176.870 -0.344 0.000 1.074 242 L CA 1.742 56.274 54.840 -0.512 0.000 0.745 242 L CB -1.268 40.677 42.059 -0.190 0.000 0.898 242 L HN 0.428 nan 8.230 nan 0.000 0.433 243 Y N 0.157 120.315 120.300 -0.237 0.000 2.293 243 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 243 Y C 2.266 178.051 175.900 -0.191 0.000 1.137 243 Y CA 0.692 58.700 58.100 -0.153 0.000 1.202 243 Y CB -0.742 37.655 38.460 -0.105 0.000 0.990 243 Y HN -0.056 nan 8.280 nan 0.000 0.537 244 K N 0.104 120.018 120.400 -0.809 0.000 2.057 244 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 244 K C 1.928 178.258 176.600 -0.449 0.000 1.050 244 K CA 1.847 57.793 56.287 -0.568 0.000 0.935 244 K CB -0.347 31.754 32.500 -0.664 0.000 0.715 244 K HN 0.347 nan 8.250 nan 0.000 0.439 245 T N 1.074 115.226 114.554 -0.670 0.000 2.995 245 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 245 T C 1.901 176.223 174.700 -0.630 0.000 1.091 245 T CA 0.966 62.583 62.100 -0.805 0.000 1.128 245 T CB -0.086 67.949 68.868 -1.389 0.000 0.891 245 T HN 0.271 nan 8.240 nan 0.000 0.492 246 A N 1.059 123.692 122.820 -0.312 0.000 2.019 246 A HA 0.324 4.644 4.320 -0.000 0.000 0.219 246 A C 2.144 179.775 177.584 0.079 0.000 1.164 246 A CA 1.259 53.295 52.037 -0.001 0.000 0.644 246 A CB -1.206 17.893 19.000 0.165 0.000 0.805 246 A HN 0.785 nan 8.150 nan 0.000 0.449 247 G N -2.269 106.506 108.800 -0.042 0.000 2.249 247 G HA2 0.125 4.085 3.960 -0.000 0.000 0.273 247 G HA3 0.125 4.085 3.960 -0.000 0.000 0.273 247 G C 1.492 176.403 174.900 0.018 0.000 1.036 247 G CA 1.015 46.095 45.100 -0.033 0.000 0.824 247 G HN 2.129 nan 8.290 nan 0.000 0.504 248 G N -2.120 106.710 108.800 0.050 0.000 2.176 248 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 248 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 248 G C 0.442 175.356 174.900 0.023 0.000 0.979 248 G CA 0.517 45.637 45.100 0.032 0.000 0.641 248 G HN 1.292 nan 8.290 nan 0.000 0.530 249 L N 0.899 122.157 121.223 0.058 0.000 2.379 249 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 249 L C 0.979 177.815 176.870 -0.057 0.000 1.084 249 L CA -1.044 53.773 54.840 -0.038 0.000 0.802 249 L CB 1.229 43.218 42.059 -0.117 0.000 1.175 249 L HN 0.036 nan 8.230 nan 0.000 0.448 250 I N 1.966 122.403 120.570 -0.221 0.000 2.371 250 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 250 I C -0.962 174.895 176.117 -0.434 0.000 1.028 250 I CA -0.135 60.989 61.300 -0.293 0.000 1.345 250 I CB 0.368 38.080 38.000 -0.481 0.000 1.407 250 I HN 0.380 nan 8.210 nan 0.000 0.501 251 Y N 3.900 124.083 120.300 -0.194 0.000 2.391 251 Y HA 0.283 4.833 4.550 -0.000 0.000 0.341 251 Y C -0.310 175.570 175.900 -0.034 0.000 0.965 251 Y CA -0.766 57.275 58.100 -0.099 0.000 1.067 251 Y CB 1.311 39.727 38.460 -0.074 0.000 1.199 251 Y HN 0.503 nan 8.280 nan 0.000 0.450 252 W N 5.786 127.216 121.300 0.217 0.000 2.257 252 W HA 0.283 4.943 4.660 0.000 0.000 0.337 252 W C 0.307 176.936 176.519 0.183 0.000 1.321 252 W CA -0.166 57.318 57.345 0.232 0.000 1.267 252 W CB 0.381 30.007 29.460 0.277 0.000 1.187 252 W HN 0.399 nan 8.180 nan 0.000 0.565 253 I N -0.410 120.466 120.570 0.510 0.000 3.516 253 I HA 0.724 4.894 4.170 -0.000 0.000 0.297 253 I C 1.170 177.559 176.117 0.454 0.000 1.139 253 I CA -1.110 60.389 61.300 0.332 0.000 1.020 253 I CB 1.093 39.200 38.000 0.180 0.000 1.341 253 I HN 0.475 nan 8.210 nan 0.000 0.490 254 G N 1.523 110.607 108.800 0.474 0.000 2.882 254 G HA2 0.180 4.140 3.960 -0.000 0.000 0.206 254 G HA3 0.180 4.140 3.960 -0.000 0.000 0.206 254 G C 0.546 175.807 174.900 0.602 0.000 1.155 254 G CA -0.149 45.318 45.100 0.611 0.000 0.800 254 G HN 0.368 nan 8.290 nan 0.000 0.524 255 L N 1.064 122.441 121.223 0.256 0.000 2.410 255 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 255 L C 0.491 177.340 176.870 -0.035 0.000 1.144 255 L CA 0.163 54.894 54.840 -0.181 0.000 0.863 255 L CB 1.224 42.971 42.059 -0.521 0.000 1.140 255 L HN 0.041 nan 8.230 nan 0.000 0.463 256 T N 3.118 117.621 114.554 -0.086 0.000 2.853 256 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 256 T C -1.158 173.312 174.700 -0.383 0.000 1.307 256 T CA -0.882 60.992 62.100 -0.376 0.000 1.019 256 T CB 1.358 69.729 68.868 -0.828 0.000 1.264 256 T HN 0.467 nan 8.240 nan 0.000 0.497 257 K N 2.242 122.277 120.400 -0.608 0.000 2.253 257 K HA 0.728 5.047 4.320 -0.000 0.000 0.277 257 K C -0.270 176.116 176.600 -0.358 0.000 1.053 257 K CA -0.630 55.282 56.287 -0.625 0.000 0.892 257 K CB 1.490 33.522 32.500 -0.780 0.000 1.102 257 K HN 0.629 nan 8.250 nan 0.000 0.469 263 D N 0.309 120.588 120.400 -0.202 0.000 2.467 263 D HA 0.507 5.147 4.640 -0.000 0.000 0.245 263 D C -0.010 176.067 176.300 -0.371 0.000 1.038 263 D CA -0.435 53.414 54.000 -0.252 0.000 1.038 263 D CB 1.105 41.855 40.800 -0.083 0.000 1.278 263 D HN 0.381 nan 8.370 nan 0.000 0.564 264 W N 1.136 122.219 121.300 -0.361 0.000 2.193 264 W HA 0.296 4.956 4.660 -0.000 0.000 0.338 264 W C 0.792 176.801 176.519 -0.851 0.000 1.310 264 W CA 0.317 57.236 57.345 -0.710 0.000 1.243 264 W CB 0.421 29.255 29.460 -1.044 0.000 1.165 264 W HN 0.208 nan 8.180 nan 0.000 0.566 265 S N 1.485 116.909 115.700 -0.461 0.000 2.587 265 S HA 0.514 4.984 4.470 -0.000 0.000 0.269 265 S C -1.619 172.824 174.600 -0.262 0.000 1.154 265 S CA -1.425 56.615 58.200 -0.268 0.000 0.824 265 S CB 0.782 63.948 63.200 -0.057 0.000 1.118 265 S HN 0.430 nan 8.310 nan 0.000 0.462 266 W N 0.790 122.207 121.300 0.194 0.000 2.417 266 W HA 0.587 5.247 4.660 -0.000 0.000 0.317 266 W C 1.403 178.001 176.519 0.132 0.000 1.121 266 W CA -0.723 56.727 57.345 0.175 0.000 1.208 266 W CB 1.598 31.166 29.460 0.180 0.000 1.253 266 W HN 0.607 nan 8.180 nan 0.000 0.533 267 V N 2.999 123.169 119.914 0.426 0.000 2.759 267 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 267 V C 1.536 177.673 176.094 0.071 0.000 1.080 267 V CA 2.368 64.844 62.300 0.294 0.000 1.101 267 V CB -0.464 31.611 31.823 0.419 0.000 0.698 267 V HN 0.705 nan 8.190 nan 0.000 0.477 268 D N -1.867 118.554 120.400 0.037 0.000 2.336 268 D HA -0.007 4.633 4.640 -0.000 0.000 0.229 268 D C 0.735 176.981 176.300 -0.090 0.000 1.061 268 D CA 0.637 54.474 54.000 -0.272 0.000 0.875 268 D CB -0.161 40.538 40.800 -0.168 0.000 0.904 268 D HN 0.465 nan 8.370 nan 0.000 0.525 269 D N -1.336 119.105 120.400 0.068 0.000 2.911 269 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 269 D C -0.594 175.799 176.300 0.155 0.000 1.041 269 D CA 1.075 55.136 54.000 0.102 0.000 1.013 269 D CB -2.030 38.793 40.800 0.037 0.000 1.093 269 D HN 0.287 nan 8.370 nan 0.000 0.431 270 T N 2.329 116.998 114.554 0.192 0.000 2.867 270 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 270 T C -2.226 172.715 174.700 0.401 0.000 0.989 270 T CA -0.525 61.699 62.100 0.206 0.000 1.159 270 T CB 1.110 69.995 68.868 0.028 0.000 0.928 270 T HN -0.045 nan 8.240 nan 0.000 0.538 271 P HA 0.150 nan 4.420 nan 0.000 0.266 271 P C -0.827 176.758 177.300 0.475 0.000 1.195 271 P CA -0.288 63.009 63.100 0.327 0.000 0.768 271 P CB 0.279 32.105 31.700 0.209 0.000 0.838 272 F N 3.422 123.557 119.950 0.307 0.000 2.388 272 F HA 0.332 4.859 4.527 -0.000 0.000 0.358 272 F C 0.160 176.108 175.800 0.247 0.000 1.122 272 F CA -0.604 57.582 58.000 0.311 0.000 1.056 272 F CB 0.608 39.661 39.000 0.090 0.000 1.155 272 F HN 0.164 nan 8.300 nan 0.000 0.461 273 N N 6.211 124.811 118.700 -0.167 0.000 2.439 273 N HA 0.087 4.827 4.740 -0.000 0.000 0.249 273 N C 0.750 176.123 175.510 -0.227 0.000 1.003 273 N CA -0.063 52.939 53.050 -0.080 0.000 0.942 273 N CB 1.574 40.053 38.487 -0.013 0.000 1.115 273 N HN 0.826 nan 8.380 nan 0.000 0.505 274 K N 2.633 123.095 120.400 0.103 0.000 2.009 274 K HA -0.110 4.209 4.320 -0.000 0.000 0.210 274 K C 1.618 178.285 176.600 0.111 0.000 1.049 274 K CA 1.516 57.960 56.287 0.261 0.000 0.929 274 K CB -0.052 32.641 32.500 0.322 0.000 0.714 274 K HN 0.399 nan 8.250 nan 0.000 0.440 275 V N 1.331 121.280 119.914 0.059 0.000 2.295 275 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 275 V C 2.436 178.504 176.094 -0.044 0.000 1.049 275 V CA 1.765 64.076 62.300 0.018 0.000 1.024 275 V CB -0.537 31.296 31.823 0.016 0.000 0.648 275 V HN 0.424 nan 8.190 nan 0.000 0.447 276 Q N -0.092 119.667 119.800 -0.068 0.000 2.084 276 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 276 Q C 2.400 178.259 176.000 -0.234 0.000 0.978 276 Q CA 1.903 57.634 55.803 -0.120 0.000 0.844 276 Q CB -0.484 28.218 28.738 -0.059 0.000 0.898 276 Q HN 0.616 nan 8.270 nan 0.000 0.426 277 S N 0.839 116.438 115.700 -0.169 0.000 2.527 277 S HA 0.099 4.569 4.470 -0.000 0.000 0.222 277 S C 1.947 176.464 174.600 -0.140 0.000 0.985 277 S CA 0.471 58.590 58.200 -0.135 0.000 0.921 277 S CB 0.005 63.233 63.200 0.047 0.000 0.772 277 S HN 0.441 nan 8.310 nan 0.000 0.529 278 A N 3.107 125.920 122.820 -0.011 0.000 1.940 278 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 278 A C 2.094 179.692 177.584 0.023 0.000 1.190 278 A CA 1.971 54.087 52.037 0.132 0.000 0.647 278 A CB -0.626 18.399 19.000 0.042 0.000 0.821 278 A HN 0.696 nan 8.150 nan 0.000 0.457 279 R N -2.265 118.065 120.500 -0.283 0.000 2.307 279 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 279 R C 0.681 176.774 176.300 -0.345 0.000 1.000 279 R CA 0.885 56.800 56.100 -0.308 0.000 1.023 279 R CB -0.354 29.720 30.300 -0.376 0.000 0.908 279 R HN 0.370 nan 8.270 nan 0.000 0.473 280 F N -0.193 119.469 119.950 -0.481 0.000 2.797 280 F HA 0.270 4.797 4.527 -0.000 0.000 0.302 280 F C 0.171 175.334 175.800 -1.061 0.000 1.130 280 F CA -1.276 56.129 58.000 -0.993 0.000 1.387 280 F CB -0.351 37.592 39.000 -1.763 0.000 1.107 280 F HN -0.040 nan 8.300 nan 0.000 0.577 281 W N 0.453 121.583 121.300 -0.284 0.000 2.303 281 W HA 0.449 5.109 4.660 -0.000 0.000 0.334 281 W C 0.320 176.797 176.519 -0.069 0.000 1.197 281 W CA -0.833 56.469 57.345 -0.072 0.000 1.262 281 W CB 0.469 29.932 29.460 0.006 0.000 1.153 281 W HN -0.324 nan 8.180 nan 0.000 0.596 282 I N 4.670 125.414 120.570 0.290 0.000 2.683 282 I HA -0.029 4.141 4.170 -0.000 0.000 0.286 282 I C -1.743 174.455 176.117 0.136 0.000 1.175 282 I CA -1.515 59.875 61.300 0.150 0.000 1.429 282 I CB 0.080 38.163 38.000 0.138 0.000 1.371 282 I HN -0.047 nan 8.210 nan 0.000 0.569 283 P HA 0.003 nan 4.420 nan 0.000 0.261 283 P C 0.688 178.004 177.300 0.026 0.000 1.183 283 P CA 0.675 63.797 63.100 0.038 0.000 0.761 283 P CB 0.474 32.181 31.700 0.011 0.000 0.785 284 G N 1.372 110.174 108.800 0.003 0.000 2.175 284 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 284 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 284 G C -0.065 174.810 174.900 -0.040 0.000 0.982 284 G CA -0.372 44.716 45.100 -0.019 0.000 0.641 284 G HN 0.509 nan 8.290 nan 0.000 0.527 285 E N 0.482 120.655 120.200 -0.044 0.000 2.227 285 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 285 E C -2.797 173.447 176.600 -0.592 0.000 0.907 285 E CA -1.970 54.346 56.400 -0.141 0.000 0.786 285 E CB 2.181 31.964 29.700 0.138 0.000 1.191 285 E HN 0.116 nan 8.360 nan 0.000 0.411 286 P HA 0.147 nan 4.420 nan 0.000 0.287 286 P C 0.265 177.446 177.300 -0.198 0.000 1.281 286 P CA -0.325 62.451 63.100 -0.539 0.000 0.781 286 P CB 0.504 31.886 31.700 -0.530 0.000 0.903 287 N N 2.329 120.982 118.700 -0.078 0.000 2.392 287 N HA -0.066 4.674 4.740 -0.000 0.000 0.177 287 N C 0.305 175.800 175.510 -0.025 0.000 1.066 287 N CA 0.152 53.177 53.050 -0.043 0.000 0.895 287 N CB -0.956 37.521 38.487 -0.017 0.000 0.988 287 N HN 0.226 nan 8.380 nan 0.000 0.457 288 N N 0.261 118.958 118.700 -0.005 0.000 2.705 288 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 288 N C -0.793 174.700 175.510 -0.029 0.000 1.008 288 N CA 0.716 53.747 53.050 -0.032 0.000 0.742 288 N CB -1.464 36.973 38.487 -0.084 0.000 0.906 288 N HN 0.612 nan 8.380 nan 0.000 0.541 289 A N 0.183 123.004 122.820 0.003 0.000 2.492 289 A HA 0.528 4.848 4.320 -0.000 0.000 0.254 289 A C 1.767 179.357 177.584 0.009 0.000 1.091 289 A CA 0.744 52.787 52.037 0.009 0.000 0.768 289 A CB -0.191 18.826 19.000 0.027 0.000 1.028 289 A HN 1.561 nan 8.150 nan 0.000 0.498 290 G N 2.151 110.953 108.800 0.003 0.000 2.179 290 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 290 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 290 G C 0.537 175.431 174.900 -0.010 0.000 0.977 290 G CA 0.815 45.919 45.100 0.007 0.000 0.641 290 G HN 2.035 nan 8.290 nan 0.000 0.533 291 N N -0.925 117.752 118.700 -0.039 0.000 2.708 291 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 291 N C 0.511 175.953 175.510 -0.114 0.000 1.097 291 N CA 1.757 54.760 53.050 -0.077 0.000 0.710 291 N CB -1.021 37.440 38.487 -0.043 0.000 1.032 291 N HN 0.767 nan 8.380 nan 0.000 0.551 292 N N -0.326 118.295 118.700 -0.131 0.000 2.167 292 N HA 0.111 4.851 4.740 -0.000 0.000 0.234 292 N C -1.414 173.983 175.510 -0.188 0.000 1.312 292 N CA -0.143 52.845 53.050 -0.104 0.000 0.861 292 N CB 0.627 39.160 38.487 0.077 0.000 1.217 292 N HN 0.325 nan 8.380 nan 0.000 0.504 293 E N 0.473 120.524 120.200 -0.250 0.000 1.861 293 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 293 E C -0.396 176.068 176.600 -0.226 0.000 1.137 293 E CA -0.016 56.338 56.400 -0.076 0.000 0.944 293 E CB 0.062 29.803 29.700 0.068 0.000 1.092 293 E HN 0.481 nan 8.360 nan 0.000 0.420 294 H N -0.202 118.819 119.070 -0.082 0.000 2.549 294 H HA 0.184 4.740 4.556 -0.000 0.000 0.279 294 H C -0.168 174.938 175.328 -0.369 0.000 1.018 294 H CA -0.107 55.745 56.048 -0.328 0.000 1.175 294 H CB 0.447 30.017 29.762 -0.320 0.000 1.485 294 H HN 0.308 nan 8.280 nan 0.000 0.543 295 c N -0.368 118.239 118.600 0.013 0.000 2.994 295 c HA 0.800 5.370 4.570 -0.000 0.000 0.304 295 c C 0.774 175.124 174.090 0.434 0.000 1.273 295 c CA -0.922 55.355 56.329 -0.086 0.000 1.537 295 c CB 1.619 43.639 42.510 -0.816 0.000 2.001 295 c HN 0.561 nan 8.230 nan 0.000 0.471 296 G N 1.415 110.426 108.800 0.352 0.000 2.482 296 G HA2 0.726 4.686 3.960 -0.000 0.000 0.317 296 G HA3 0.726 4.686 3.960 -0.000 0.000 0.317 296 G C -1.323 173.805 174.900 0.381 0.000 1.241 296 G CA -0.375 44.875 45.100 0.251 0.000 0.967 296 G HN 0.918 nan 8.290 nan 0.000 0.482 297 N N -0.552 118.245 118.700 0.161 0.000 2.571 297 N HA 0.501 5.241 4.740 -0.000 0.000 0.273 297 N C -1.054 174.453 175.510 -0.005 0.000 1.340 297 N CA -1.030 52.053 53.050 0.056 0.000 0.789 297 N CB 1.455 39.730 38.487 -0.353 0.000 1.514 297 N HN 0.353 nan 8.380 nan 0.000 0.499 298 I N 0.733 121.329 120.570 0.043 0.000 2.337 298 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 298 I C 1.111 177.245 176.117 0.029 0.000 1.046 298 I CA -0.207 61.170 61.300 0.129 0.000 1.324 298 I CB 1.061 39.168 38.000 0.179 0.000 1.409 298 I HN 0.771 nan 8.210 nan 0.000 0.494 299 K N 5.582 125.996 120.400 0.024 0.000 2.363 299 K HA 0.341 4.661 4.320 -0.000 0.000 0.215 299 K C 0.679 177.272 176.600 -0.012 0.000 1.179 299 K CA 0.030 56.291 56.287 -0.043 0.000 0.856 299 K CB 0.449 32.911 32.500 -0.063 0.000 1.371 299 K HN 0.598 nan 8.250 nan 0.000 0.455 300 A N 3.121 125.935 122.820 -0.010 0.000 2.363 300 A HA 0.320 4.640 4.320 -0.000 0.000 0.270 300 A C -2.340 175.183 177.584 -0.102 0.000 1.121 300 A CA -1.385 50.623 52.037 -0.049 0.000 0.800 300 A CB 0.142 19.108 19.000 -0.056 0.000 1.052 300 A HN 0.296 nan 8.150 nan 0.000 0.493 301 P HA 0.128 nan 4.420 nan 0.000 0.237 301 P C -0.364 176.660 177.300 -0.460 0.000 1.788 301 P CA 0.558 63.587 63.100 -0.118 0.000 1.061 301 P CB -0.359 31.336 31.700 -0.009 0.000 1.967 302 S N 0.831 115.940 115.700 -0.984 0.000 2.656 302 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 302 S C 0.614 174.550 174.600 -1.108 0.000 1.132 302 S CA -0.807 56.644 58.200 -1.248 0.000 0.819 302 S CB 0.072 62.982 63.200 -0.483 0.000 1.119 302 S HN 0.025 nan 8.310 nan 0.000 0.476 303 L N 0.270 121.142 121.223 -0.585 0.000 2.187 303 L HA -0.014 4.326 4.340 -0.000 0.000 0.213 303 L C 0.777 177.553 176.870 -0.156 0.000 1.100 303 L CA 1.213 55.947 54.840 -0.175 0.000 0.765 303 L CB -0.445 41.633 42.059 0.033 0.000 0.904 303 L HN 0.648 nan 8.230 nan 0.000 0.437 304 Q N -0.429 119.258 119.800 -0.188 0.000 2.844 304 Q HA 0.236 4.576 4.340 -0.000 0.000 0.235 304 Q C 0.621 176.530 176.000 -0.152 0.000 1.336 304 Q CA 0.241 55.958 55.803 -0.143 0.000 1.026 304 Q CB 0.995 29.684 28.738 -0.082 0.000 1.513 304 Q HN 0.220 nan 8.270 nan 0.000 0.577 305 A N 0.889 123.587 122.820 -0.204 0.000 2.055 305 A HA 0.133 4.453 4.320 -0.000 0.000 0.205 305 A C -0.254 177.407 177.584 0.128 0.000 1.235 305 A CA -0.201 51.793 52.037 -0.073 0.000 0.822 305 A CB 0.312 19.288 19.000 -0.040 0.000 0.903 305 A HN 0.483 nan 8.150 nan 0.000 0.473 306 W N 0.981 122.231 121.300 -0.083 0.000 2.216 306 W HA 0.508 5.168 4.660 -0.000 0.000 0.326 306 W C 0.152 176.744 176.519 0.122 0.000 1.319 306 W CA -0.707 56.551 57.345 -0.146 0.000 1.213 306 W CB -0.302 28.735 29.460 -0.705 0.000 1.171 306 W HN 0.324 nan 8.180 nan 0.000 0.557 307 N N 2.108 121.010 118.700 0.336 0.000 2.238 307 N HA 0.199 4.939 4.740 -0.000 0.000 0.302 307 N C -1.448 174.282 175.510 0.368 0.000 1.072 307 N CA -0.561 52.691 53.050 0.338 0.000 0.792 307 N CB 1.350 39.920 38.487 0.139 0.000 1.425 307 N HN 0.317 nan 8.380 nan 0.000 0.478 308 D N 1.465 122.105 120.400 0.400 0.000 2.210 308 D HA 0.623 5.263 4.640 -0.000 0.000 0.249 308 D C -0.952 175.535 176.300 0.312 0.000 1.078 308 D CA -0.616 53.627 54.000 0.406 0.000 0.875 308 D CB 1.500 42.586 40.800 0.478 0.000 1.175 308 D HN 0.560 nan 8.370 nan 0.000 0.440 309 A N 2.444 125.497 122.820 0.388 0.000 2.587 309 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 309 A C -2.965 174.885 177.584 0.442 0.000 1.087 309 A CA -1.666 50.597 52.037 0.378 0.000 0.692 309 A CB 1.435 20.667 19.000 0.387 0.000 1.291 309 A HN 0.408 nan 8.150 nan 0.000 0.407 310 P HA 0.160 nan 4.420 nan 0.000 0.264 310 P C 0.607 178.157 177.300 0.418 0.000 1.193 310 P CA -0.111 63.172 63.100 0.304 0.000 0.763 310 P CB 0.297 32.136 31.700 0.231 0.000 0.810 311 c N 1.559 120.309 118.600 0.251 0.000 2.430 311 c HA -0.102 4.468 4.570 -0.000 0.000 0.288 311 c C 1.708 175.971 174.090 0.289 0.000 1.448 311 c CA 1.194 57.569 56.329 0.077 0.000 1.784 311 c CB -1.628 40.774 42.510 -0.180 0.000 1.776 311 c HN 0.659 nan 8.230 nan 0.000 0.547 312 D N -0.588 120.011 120.400 0.332 0.000 2.349 312 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 312 D C 0.527 176.989 176.300 0.269 0.000 1.063 312 D CA 0.234 54.408 54.000 0.290 0.000 0.847 312 D CB -0.310 40.613 40.800 0.204 0.000 0.933 312 D HN 0.173 nan 8.370 nan 0.000 0.513 313 K N 0.951 121.565 120.400 0.358 0.000 2.355 313 K HA 0.179 4.499 4.320 -0.000 0.000 0.270 313 K C 0.459 177.152 176.600 0.154 0.000 1.003 313 K CA 0.093 56.460 56.287 0.133 0.000 0.957 313 K CB 0.682 33.216 32.500 0.058 0.000 0.939 313 K HN 0.262 nan 8.250 nan 0.000 0.482 314 T N 0.276 114.722 114.554 -0.181 0.000 2.770 314 T HA 0.616 4.966 4.350 -0.000 0.000 0.297 314 T C -0.359 174.095 174.700 -0.411 0.000 0.997 314 T CA -0.659 61.401 62.100 -0.067 0.000 0.949 314 T CB -0.162 68.696 68.868 -0.016 0.000 0.941 314 T HN 0.216 nan 8.240 nan 0.000 0.457 315 F N 1.421 121.350 119.950 -0.036 0.000 2.611 315 F HA 0.598 5.125 4.527 -0.000 0.000 0.324 315 F C 0.318 176.079 175.800 -0.065 0.000 1.061 315 F CA -1.697 56.134 58.000 -0.283 0.000 0.954 315 F CB 1.476 39.989 39.000 -0.811 0.000 1.301 315 F HN 0.459 nan 8.300 nan 0.000 0.482 316 L N 1.485 122.712 121.223 0.005 0.000 2.473 316 L HA 0.213 4.553 4.340 -0.000 0.000 0.265 316 L C -0.551 176.434 176.870 0.193 0.000 1.243 316 L CA 0.180 54.960 54.840 -0.101 0.000 0.822 316 L CB 0.040 41.746 42.059 -0.588 0.000 1.101 316 L HN 0.598 nan 8.230 nan 0.000 0.507 317 F N -1.208 118.882 119.950 0.234 0.000 2.662 317 F HA 0.745 5.272 4.527 -0.000 0.000 0.312 317 F C -1.039 174.834 175.800 0.121 0.000 1.113 317 F CA -1.236 56.929 58.000 0.276 0.000 0.951 317 F CB 1.173 40.309 39.000 0.227 0.000 1.344 317 F HN 0.042 nan 8.300 nan 0.000 0.462 318 I N 2.400 123.081 120.570 0.185 0.000 2.411 318 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 318 I C -0.914 175.258 176.117 0.092 0.000 1.012 318 I CA -0.502 60.671 61.300 -0.210 0.000 1.119 318 I CB 1.423 39.078 38.000 -0.574 0.000 1.261 318 I HN 0.708 nan 8.210 nan 0.000 0.448 319 c N 5.389 124.090 118.600 0.169 0.000 2.459 319 c HA 0.498 5.068 4.570 -0.000 0.000 0.374 319 c C 0.331 174.570 174.090 0.249 0.000 1.241 319 c CA -0.487 56.001 56.329 0.264 0.000 2.352 319 c CB 0.971 43.692 42.510 0.352 0.000 2.490 319 c HN 0.662 nan 8.230 nan 0.000 0.583 320 K N 1.835 122.371 120.400 0.228 0.000 2.464 320 K HA 0.662 4.982 4.320 -0.000 0.000 0.253 320 K C -1.245 175.440 176.600 0.142 0.000 0.933 320 K CA -0.425 55.903 56.287 0.069 0.000 0.801 320 K CB 1.560 33.996 32.500 -0.106 0.000 1.271 320 K HN 0.992 nan 8.250 nan 0.000 0.430 321 R N 1.864 122.436 120.500 0.120 0.000 2.626 321 R HA 0.473 4.813 4.340 -0.000 0.000 0.274 321 R C -3.033 173.310 176.300 0.070 0.000 1.031 321 R CA -2.128 54.044 56.100 0.120 0.000 0.898 321 R CB 1.329 31.720 30.300 0.151 0.000 1.222 321 R HN 0.270 nan 8.270 nan 0.000 0.455 322 P HA -0.095 nan 4.420 nan 0.000 0.268 322 P C -1.266 176.060 177.300 0.044 0.000 1.205 322 P CA -0.110 62.985 63.100 -0.009 0.000 0.771 322 P CB 0.172 31.863 31.700 -0.016 0.000 0.858 323 Y N 4.225 124.395 120.300 -0.217 0.000 2.480 323 Y HA 0.282 4.832 4.550 0.000 0.000 0.341 323 Y C -0.795 175.070 175.900 -0.058 0.000 1.031 323 Y CA -0.620 57.340 58.100 -0.235 0.000 1.295 323 Y CB 0.114 38.281 38.460 -0.488 0.000 1.162 323 Y HN 0.051 nan 8.280 nan 0.000 0.523 324 V N 10.044 129.820 119.914 -0.231 0.000 2.304 324 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 324 V C -1.966 173.880 176.094 -0.414 0.000 1.018 324 V CA -1.871 60.214 62.300 -0.358 0.000 0.814 324 V CB 0.801 32.551 31.823 -0.123 0.000 1.021 324 V HN 0.756 nan 8.190 nan 0.000 0.440 325 P HA 0.118 nan 4.420 nan 0.000 0.267 325 P C 0.169 177.409 177.300 -0.100 0.000 1.201 325 P CA 0.281 63.175 63.100 -0.343 0.000 0.775 325 P CB 0.411 31.934 31.700 -0.296 0.000 0.854 326 S N 0.000 115.702 115.700 0.004 0.000 2.498 326 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 326 S CA 0.000 58.202 58.200 0.004 0.000 1.107 326 S CB 0.000 63.218 63.200 0.029 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517